Information card for entry 2223169

Structure parameters

• Chemical name: 6-(2-Hydroxyphenyl)-5,6-dihydrobenzimidazolo[1,2-<i>c</i>]quinazolin-12-ium bromide ethanol solvate
• Formula: C22 H22 Br N3 O2
• Calculated formula: C22 H22 Br N3 O2
• SMILES: Oc1ccccc1C1Nc2ccccc2c2n1c1c([nH+]2)cccc1.OCC.[Br-]
• Title of publication: 6-(2-Hydroxyphenyl)-5,6-dihydrobenzimidazolo[1,2-<i>c</i>]quinazolin-12-ium bromide ethanol solvate
• Authors of publication: Booysen, Irvin; Gerber, Thomas I. A.; Hosten, Eric; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2216
• a: 9.3438 ± 0.0005 Å
• b: 10.0736 ± 0.0005 Å
• c: 10.8452 ± 0.0005 Å
• α: 86.832 ± 0.004°
• β: 77.203 ± 0.004°
• γ: 84.674 ± 0.004°
• Cell volume: 990.53 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes